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bump to v4.0.0

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This commit is contained in:
Eisuke Kawashima 2025-05-19 17:58:10 +09:00
parent 7f45d08aa9
commit 5f486da718
3 changed files with 7 additions and 54 deletions
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6
.SRCINFO
View file

@ -1,6 +1,6 @@
pkgbase = dftd4
pkgdesc = A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
pkgver = 3.7.0
pkgver = 4.0.0
pkgrel = 1
url = https://github.com/dftd4/dftd4
arch = x86_64
@ -11,7 +11,7 @@ pkgbase = dftd4
makedepends = asciidoctor
depends = blas
depends = lapack
source = https://github.com/dftd4/dftd4/releases/download/v3.7.0/dftd4-3.7.0.tar.xz
sha256sums = 4e8749df6852bf863d5d1831780a2d30e9ac4afcfebbbfe5f6a6a73d06d6c6ee
source = https://github.com/dftd4/dftd4/releases/download/v4.0.0/dftd4-4.0.0-source.tar.xz
sha256sums = 401e49893d98a1da82896998a6345b62f709683cbb19d9cbbe10564b9fc353e4
pkgname = dftd4

7
PKGBUILD
View file

@ -1,7 +1,8 @@
# Maintainer: Eisuke Kawashima <e DOT kawaschima+arch AT gmail DOT com>
# Maintainer: Sebastian Ehlert <awvwgk at gmail dot com>
pkgname=dftd4
pkgver=3.7.0
pkgver=4.0.0
pkgrel=1
arch=('x86_64')
url='https://github.com/dftd4/dftd4'
@ -13,8 +14,8 @@ makedepends=('meson'
'asciidoctor')
license=('LGPL-3.0')
pkgdesc='A Generally Applicable Atomic-Charge Dependent London Dispersion Correction'
source=("https://github.com/dftd4/dftd4/releases/download/v$pkgver/dftd4-$pkgver.tar.xz")
sha256sums=('4e8749df6852bf863d5d1831780a2d30e9ac4afcfebbbfe5f6a6a73d06d6c6ee')
source=("https://github.com/dftd4/dftd4/releases/download/v${pkgver}/${pkgname}-${pkgver}-source.tar.xz")
sha256sums=('401e49893d98a1da82896998a6345b62f709683cbb19d9cbbe10564b9fc353e4')
build() {
local options=(

48
dftd4-build.patch
View file

@ -1,48 +0,0 @@
diff --git a/meson.build b/meson.build
index ea1685c..2f0479b 100644
--- a/meson.build
+++ b/meson.build
@@ -6,7 +6,7 @@ project('dftd4', 'fortran',
conf = configuration_data()
conf.set('version', meson.project_version())
-conf.set('commit', run_command(find_program('git'),'show','-s','--format=%h').stdout().strip())
+conf.set('commit', 'aur')
conf.set('date', run_command(find_program('date'),'-I').stdout().strip())
conf.set('author', run_command(find_program('whoami')).stdout().strip())
conf.set('origin', run_command(find_program('hostname')).stdout().strip())
diff --git a/tests/dftd4.f90 b/tests/dftd4.f90
index 8eca975..4ad4f64 100644
--- a/tests/dftd4.f90
+++ b/tests/dftd4.f90
@@ -391,7 +391,7 @@ subroutine test_dftd4_pbc_energies
call mol%wrap_back
call mol%calculate_distances
- call generate_wsc(mol,mol%wsc,wsc_rep)
+ call generate_wsc(mol,mol%wsc)
call dispm%new(mol%at,refqmode,g_a,g_c)
ndim = sum(dispm%atoms*dispm%nref)
call assert_eq(ndim,26)
@@ -529,7 +529,7 @@ subroutine test_dftd4_cell_gradient
call mol%wrap_back
call mol%calculate_distances
- call generate_wsc(mol,mol%wsc,wsc_rep)
+ call generate_wsc(mol,mol%wsc)
call dispm%new(mol%at,refqmode,g_a,g_c)
ndim = sum(dispm%atoms*dispm%nref)
diff --git a/tests/eeq_model.f90 b/tests/eeq_model.f90
index cc78723..6412c23 100644
--- a/tests/eeq_model.f90
+++ b/tests/eeq_model.f90
@@ -140,7 +140,7 @@ subroutine test_eeq_model_ewald
energy = 0.0_wp
sigma = 0.0_wp
- call generate_wsc(mol,mol%wsc,wsc_rep)
+ call generate_wsc(mol,mol%wsc)
call pbc_dncoord_erf(mol,cn,dcndr,dcndL,900.0_wp)